1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C19H23N3O4 — CID 51895990

About 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 51895990) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 51895990
• Molecular Formula: C19H23N3O4
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.17
• IUPAC Name: 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC[C@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1
• InChI: InChI=1S/C19H23N3O4/c1-12(2)8-17(23)22-7-3-4-14(10-22)19-21-20-18(26-19)13-5-6-15-16(9-13)25-11-24-15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3/t14-/m0/s1
• InChIKey: NZTOJKZLKZSEPB-AWEZNQCLSA-N
• XLogP: 3.22
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 51895990) is 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1.

What is the InChIKey of 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is NZTOJKZLKZSEPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12(2)8-17(23)22-7-3-4-14(10-22)19-21-20-18(26-19)13-5-6-15-16(9-13)25-11-24-15/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 357.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 51895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).